BioLiP

PDB

BioLiP

PDB CCD ID:

VNC

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S

InChI:

InChI=1S/C10H13NO4S/c1-11(8-10(12)15-2)16(13,14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

InChIKey:

LGGYBAUTKKAFGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N(C)CC(=O)OC)c1ccccc1
OpenEye OEToolkits 2.0.7	CN(CC(=O)OC)S(=O)(=O)c1ccccc1
CACTVS 3.385	COC(=O)CN(C)[S](=O)(=O)c1ccccc1

Name:

methyl N-(benzenesulfonyl)-N-methylglycinate

ZINC:

ZINC000006734240

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).